USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 109 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.0454 K(o=-0.045,f=-1) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.0787 X(o=-0.079,f=-0.099) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0201 USER MOD Single : A 25 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.291) USER MOD ----------------------------------------------------------------- ATOM 152 N SER A 10 -0.516 11.843 9.031 1.00 0.00 N ATOM 153 CA SER A 10 -0.914 11.191 10.241 1.00 0.00 C ATOM 154 C SER A 10 0.188 11.546 11.164 1.00 0.00 C ATOM 155 O SER A 10 1.054 12.361 10.809 1.00 0.00 O ATOM 156 CB SER A 10 -1.088 9.644 10.141 1.00 0.00 C ATOM 157 OG SER A 10 -2.197 9.330 9.310 1.00 0.00 O ATOM 0 HA SER A 10 -1.907 11.514 10.553 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.182 9.194 9.736 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.237 9.222 11.135 1.00 0.00 H new ATOM 0 HG SER A 10 -2.297 8.357 9.252 1.00 0.00 H new ATOM 163 N GLN A 11 0.172 10.917 12.374 1.00 0.00 N ATOM 164 CA GLN A 11 0.929 11.251 13.562 1.00 0.00 C ATOM 165 C GLN A 11 2.415 11.062 13.400 1.00 0.00 C ATOM 166 O GLN A 11 3.184 11.745 14.042 1.00 0.00 O ATOM 167 CB GLN A 11 0.424 10.494 14.817 1.00 0.00 C ATOM 168 CG GLN A 11 0.328 8.967 14.636 1.00 0.00 C ATOM 169 CD GLN A 11 0.252 8.287 16.005 1.00 0.00 C ATOM 170 OE1 GLN A 11 1.134 7.494 16.315 1.00 0.00 O ATOM 171 NE2 GLN A 11 -0.746 8.598 16.871 1.00 0.00 N ATOM 0 H GLN A 11 -0.424 10.104 12.530 1.00 0.00 H new ATOM 0 HA GLN A 11 0.755 12.317 13.712 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.093 10.709 15.651 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.559 10.879 15.089 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.553 8.716 14.046 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.195 8.601 14.086 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.472 9.260 16.596 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.770 8.170 17.796 1.00 0.00 H new ATOM 180 N ASP A 12 2.882 10.218 12.451 1.00 0.00 N ATOM 181 CA ASP A 12 4.264 10.053 12.009 1.00 0.00 C ATOM 182 C ASP A 12 4.880 11.274 11.380 1.00 0.00 C ATOM 183 O ASP A 12 6.080 11.519 11.495 1.00 0.00 O ATOM 184 CB ASP A 12 4.330 8.974 10.902 1.00 0.00 C ATOM 185 CG ASP A 12 4.004 7.667 11.571 1.00 0.00 C ATOM 186 OD1 ASP A 12 2.802 7.512 11.916 1.00 0.00 O ATOM 187 OD2 ASP A 12 4.920 6.829 11.750 1.00 0.00 O ATOM 0 H ASP A 12 2.250 9.597 11.946 1.00 0.00 H new ATOM 0 HA ASP A 12 4.807 9.804 12.921 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.620 9.191 10.104 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.320 8.942 10.447 1.00 0.00 H new ATOM 192 N ALA A 13 4.024 12.100 10.718 1.00 0.00 N ATOM 193 CA ALA A 13 4.456 13.326 10.061 1.00 0.00 C ATOM 194 C ALA A 13 4.307 14.469 11.032 1.00 0.00 C ATOM 195 O ALA A 13 5.193 15.313 11.142 1.00 0.00 O ATOM 196 CB ALA A 13 3.668 13.642 8.762 1.00 0.00 C ATOM 0 H ALA A 13 3.023 11.920 10.636 1.00 0.00 H new ATOM 0 HA ALA A 13 5.496 13.188 9.764 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.042 14.568 8.326 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.798 12.827 8.050 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.609 13.753 8.997 1.00 0.00 H new ATOM 202 N GLU A 14 3.188 14.474 11.806 1.00 0.00 N ATOM 203 CA GLU A 14 2.788 15.533 12.718 1.00 0.00 C ATOM 204 C GLU A 14 3.505 15.470 14.061 1.00 0.00 C ATOM 205 O GLU A 14 3.625 16.482 14.741 1.00 0.00 O ATOM 206 CB GLU A 14 1.234 15.592 12.868 1.00 0.00 C ATOM 207 CG GLU A 14 0.686 17.016 12.660 1.00 0.00 C ATOM 208 CD GLU A 14 -0.843 17.026 12.575 1.00 0.00 C ATOM 209 OE1 GLU A 14 -1.523 16.585 13.539 1.00 0.00 O ATOM 210 OE2 GLU A 14 -1.345 17.519 11.528 1.00 0.00 O ATOM 0 H GLU A 14 2.525 13.699 11.797 1.00 0.00 H new ATOM 0 HA GLU A 14 3.108 16.473 12.268 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.775 14.918 12.145 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.952 15.237 13.859 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.009 17.654 13.482 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.104 17.437 11.746 1.00 0.00 H new ATOM 217 N GLN A 15 4.056 14.283 14.449 1.00 0.00 N ATOM 218 CA GLN A 15 4.938 14.061 15.592 1.00 0.00 C ATOM 219 C GLN A 15 6.374 14.402 15.286 1.00 0.00 C ATOM 220 O GLN A 15 7.056 14.998 16.114 1.00 0.00 O ATOM 221 CB GLN A 15 4.949 12.593 16.127 1.00 0.00 C ATOM 222 CG GLN A 15 5.674 12.357 17.459 1.00 0.00 C ATOM 223 CD GLN A 15 4.990 13.156 18.560 1.00 0.00 C ATOM 224 OE1 GLN A 15 3.827 13.547 18.493 1.00 0.00 O ATOM 225 NE2 GLN A 15 5.737 13.431 19.647 1.00 0.00 N ATOM 0 H GLN A 15 3.876 13.422 13.933 1.00 0.00 H new ATOM 0 HA GLN A 15 4.519 14.723 16.350 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.916 12.262 16.237 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.409 11.957 15.370 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.665 11.296 17.707 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.719 12.656 17.374 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.702 13.105 19.699 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.338 13.966 20.418 1.00 0.00 H new ATOM 234 N ALA A 16 6.874 14.060 14.068 1.00 0.00 N ATOM 235 CA ALA A 16 8.247 14.335 13.643 1.00 0.00 C ATOM 236 C ALA A 16 8.505 15.814 13.402 1.00 0.00 C ATOM 237 O ALA A 16 9.555 16.351 13.745 1.00 0.00 O ATOM 238 CB ALA A 16 8.595 13.560 12.359 1.00 0.00 C ATOM 0 H ALA A 16 6.319 13.582 13.358 1.00 0.00 H new ATOM 0 HA ALA A 16 8.882 14.006 14.465 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.621 13.783 12.066 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.494 12.490 12.541 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.917 13.857 11.559 1.00 0.00 H new ATOM 244 N ALA A 17 7.460 16.523 12.888 1.00 0.00 N ATOM 245 CA ALA A 17 7.424 17.968 12.704 1.00 0.00 C ATOM 246 C ALA A 17 7.290 18.787 13.991 1.00 0.00 C ATOM 247 O ALA A 17 7.539 19.992 13.998 1.00 0.00 O ATOM 248 CB ALA A 17 6.250 18.343 11.769 1.00 0.00 C ATOM 0 H ALA A 17 6.598 16.069 12.586 1.00 0.00 H new ATOM 0 HA ALA A 17 8.394 18.221 12.276 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.225 19.424 11.633 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.386 17.858 10.802 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.311 18.011 12.213 1.00 0.00 H new ATOM 254 N LYS A 18 6.912 18.129 15.123 1.00 0.00 N ATOM 255 CA LYS A 18 6.613 18.717 16.425 1.00 0.00 C ATOM 256 C LYS A 18 7.866 19.035 17.206 1.00 0.00 C ATOM 257 O LYS A 18 7.900 19.973 17.994 1.00 0.00 O ATOM 258 CB LYS A 18 5.734 17.752 17.276 1.00 0.00 C ATOM 259 CG LYS A 18 4.259 18.149 17.361 1.00 0.00 C ATOM 260 CD LYS A 18 3.415 17.015 17.971 1.00 0.00 C ATOM 261 CE LYS A 18 1.945 16.975 17.554 1.00 0.00 C ATOM 262 NZ LYS A 18 1.184 18.042 18.222 1.00 0.00 N ATOM 0 H LYS A 18 6.807 17.114 15.133 1.00 0.00 H new ATOM 0 HA LYS A 18 6.075 19.645 16.229 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.804 16.749 16.854 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.143 17.702 18.285 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.156 19.050 17.966 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.886 18.389 16.366 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.874 16.063 17.704 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.462 17.098 19.057 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.866 17.088 16.473 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.517 16.005 17.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.188 17.997 17.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.244 17.918 19.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.581 18.967 17.961 1.00 0.00 H new ATOM 276 N ASP A 19 8.948 18.260 16.953 1.00 0.00 N ATOM 277 CA ASP A 19 10.236 18.239 17.646 1.00 0.00 C ATOM 278 C ASP A 19 11.128 19.431 17.285 1.00 0.00 C ATOM 279 O ASP A 19 12.166 19.687 17.890 1.00 0.00 O ATOM 280 CB ASP A 19 10.947 16.877 17.348 1.00 0.00 C ATOM 281 CG ASP A 19 11.968 16.511 18.423 1.00 0.00 C ATOM 282 OD1 ASP A 19 11.578 16.578 19.620 1.00 0.00 O ATOM 283 OD2 ASP A 19 13.120 16.142 18.081 1.00 0.00 O ATOM 0 H ASP A 19 8.929 17.580 16.193 1.00 0.00 H new ATOM 0 HA ASP A 19 10.050 18.332 18.716 1.00 0.00 H new ATOM 0 HB2 ASP A 19 10.199 16.087 17.276 1.00 0.00 H new ATOM 0 HB3 ASP A 19 11.445 16.934 16.380 1.00 0.00 H new ATOM 288 N ALA A 20 10.678 20.220 16.272 1.00 0.00 N ATOM 289 CA ALA A 20 11.316 21.413 15.759 1.00 0.00 C ATOM 290 C ALA A 20 10.838 22.665 16.470 1.00 0.00 C ATOM 291 O ALA A 20 11.600 23.602 16.708 1.00 0.00 O ATOM 292 CB ALA A 20 11.047 21.520 14.239 1.00 0.00 C ATOM 0 H ALA A 20 9.810 20.009 15.780 1.00 0.00 H new ATOM 0 HA ALA A 20 12.387 21.332 15.942 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.526 22.417 13.847 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.453 20.643 13.735 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.973 21.575 14.063 1.00 0.00 H new ATOM 298 N GLU A 21 9.528 22.707 16.833 1.00 0.00 N ATOM 299 CA GLU A 21 8.893 23.777 17.587 1.00 0.00 C ATOM 300 C GLU A 21 8.961 23.498 19.062 1.00 0.00 C ATOM 301 O GLU A 21 9.332 24.374 19.846 1.00 0.00 O ATOM 302 CB GLU A 21 7.427 24.017 17.147 1.00 0.00 C ATOM 303 CG GLU A 21 7.293 25.331 16.354 1.00 0.00 C ATOM 304 CD GLU A 21 7.143 26.572 17.271 1.00 0.00 C ATOM 305 OE1 GLU A 21 7.126 26.442 18.533 1.00 0.00 O ATOM 306 OE2 GLU A 21 7.033 27.690 16.709 1.00 0.00 O ATOM 0 H GLU A 21 8.877 21.960 16.591 1.00 0.00 H new ATOM 0 HA GLU A 21 9.447 24.691 17.373 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.087 23.182 16.534 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.782 24.051 18.025 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.170 25.458 15.719 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.428 25.265 15.694 1.00 0.00 H new ATOM 313 N ASN A 22 8.684 22.225 19.493 1.00 0.00 N ATOM 314 CA ASN A 22 8.586 21.803 20.904 1.00 0.00 C ATOM 315 C ASN A 22 9.935 21.754 21.622 1.00 0.00 C ATOM 316 O ASN A 22 10.006 21.495 22.818 1.00 0.00 O ATOM 317 CB ASN A 22 7.951 20.390 21.159 1.00 0.00 C ATOM 318 CG ASN A 22 6.454 20.261 20.851 1.00 0.00 C ATOM 319 OD1 ASN A 22 5.633 21.180 20.855 1.00 0.00 O ATOM 320 ND2 ASN A 22 6.053 18.995 20.574 1.00 0.00 N ATOM 0 H ASN A 22 8.521 21.457 18.842 1.00 0.00 H new ATOM 0 HA ASN A 22 7.930 22.581 21.294 1.00 0.00 H new ATOM 0 HB2 ASN A 22 8.490 19.657 20.558 1.00 0.00 H new ATOM 0 HB3 ASN A 22 8.111 20.125 22.204 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.072 18.804 20.369 1.00 0.00 H new ATOM 0 HD22 ASN A 22 6.732 18.234 20.571 1.00 0.00 H new ATOM 327 N ALA A 23 11.027 22.079 20.893 1.00 0.00 N ATOM 328 CA ALA A 23 12.403 22.113 21.326 1.00 0.00 C ATOM 329 C ALA A 23 12.729 23.447 21.948 1.00 0.00 C ATOM 330 O ALA A 23 13.597 23.539 22.814 1.00 0.00 O ATOM 331 CB ALA A 23 13.351 21.862 20.134 1.00 0.00 C ATOM 0 H ALA A 23 10.939 22.342 19.911 1.00 0.00 H new ATOM 0 HA ALA A 23 12.542 21.327 22.068 1.00 0.00 H new ATOM 0 HB1 ALA A 23 14.385 21.891 20.479 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.140 20.884 19.701 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.198 22.633 19.379 1.00 0.00 H new ATOM 337 N SER A 24 11.998 24.523 21.541 1.00 0.00 N ATOM 338 CA SER A 24 12.069 25.859 22.120 1.00 0.00 C ATOM 339 C SER A 24 11.100 26.044 23.279 1.00 0.00 C ATOM 340 O SER A 24 11.240 26.960 24.079 1.00 0.00 O ATOM 341 CB SER A 24 11.908 26.996 21.053 1.00 0.00 C ATOM 342 OG SER A 24 11.302 26.526 19.848 1.00 0.00 O ATOM 0 H SER A 24 11.327 24.462 20.775 1.00 0.00 H new ATOM 0 HA SER A 24 13.077 25.948 22.525 1.00 0.00 H new ATOM 0 HB2 SER A 24 11.304 27.801 21.471 1.00 0.00 H new ATOM 0 HB3 SER A 24 12.887 27.418 20.824 1.00 0.00 H new ATOM 0 HG SER A 24 11.220 27.267 19.212 1.00 0.00 H new ATOM 348 N LYS A 25 10.138 25.103 23.434 1.00 0.00 N ATOM 349 CA LYS A 25 9.045 25.093 24.402 1.00 0.00 C ATOM 350 C LYS A 25 9.426 24.495 25.732 1.00 0.00 C ATOM 351 O LYS A 25 8.796 24.753 26.758 1.00 0.00 O ATOM 352 CB LYS A 25 7.815 24.406 23.766 1.00 0.00 C ATOM 353 CG LYS A 25 7.136 25.482 22.931 1.00 0.00 C ATOM 354 CD LYS A 25 6.127 25.176 21.838 1.00 0.00 C ATOM 355 CE LYS A 25 5.241 26.416 21.633 1.00 0.00 C ATOM 356 NZ LYS A 25 6.028 27.692 21.547 1.00 0.00 N ATOM 0 H LYS A 25 10.115 24.277 22.836 1.00 0.00 H new ATOM 0 HA LYS A 25 8.790 26.126 24.640 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.114 23.560 23.148 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.142 24.020 24.531 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.636 26.148 23.634 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.934 26.057 22.461 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.639 24.918 20.911 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.517 24.316 22.115 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.659 26.293 20.720 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.531 26.488 22.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.430 28.442 21.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.342 27.971 22.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.858 27.548 20.937 1.00 0.00 H new ATOM 370 N GLU A 26 10.563 23.760 25.751 1.00 0.00 N ATOM 371 CA GLU A 26 11.235 23.301 26.955 1.00 0.00 C ATOM 372 C GLU A 26 12.139 24.378 27.551 1.00 0.00 C ATOM 373 O GLU A 26 12.516 24.314 28.718 1.00 0.00 O ATOM 374 CB GLU A 26 12.055 22.000 26.708 1.00 0.00 C ATOM 375 CG GLU A 26 11.166 20.794 26.306 1.00 0.00 C ATOM 376 CD GLU A 26 11.699 19.464 26.856 1.00 0.00 C ATOM 377 OE1 GLU A 26 12.179 19.494 28.021 1.00 0.00 O ATOM 378 OE2 GLU A 26 11.616 18.427 26.144 1.00 0.00 O ATOM 0 H GLU A 26 11.039 23.470 24.897 1.00 0.00 H new ATOM 0 HA GLU A 26 10.446 23.078 27.673 1.00 0.00 H new ATOM 0 HB2 GLU A 26 12.788 22.182 25.922 1.00 0.00 H new ATOM 0 HB3 GLU A 26 12.611 21.750 27.611 1.00 0.00 H new ATOM 0 HG2 GLU A 26 10.152 20.955 26.673 1.00 0.00 H new ATOM 0 HG3 GLU A 26 11.106 20.737 25.219 1.00 0.00 H new